2-[1-(2-ethylsulfinylethylamino)ethyl]benzene-1,3-diol

C12H19NO3S — CID 107711285

IUPAC2-[1-(2-ethylsulfinylethylamino)ethyl]benzene-1,3-diol
SMILESCCS(=O)CCNC(C)c1c(O)cccc1O
InChIInChI=1S/C12H19NO3S/c1-3-17(16)8-7-13-9(2)12-10(14)5-4-6-11(12)15/h4-6,9,13-15H,3,7-8H2,1-2H3
InChIKeyGNKTZBDBECCZOG-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.52
Rot. Bonds6

About 2-[1-(2-ethylsulfinylethylamino)ethyl]benzene-1,3-diol

2-[1-(2-ethylsulfinylethylamino)ethyl]benzene-1,3-diol (PubChem CID 107711285) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 2-[1-(2-ethylsulfinylethylamino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-(2-ethylsulfinylethylamino)ethyl]benzene-1,3-diol
PubChem CID107711285
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name2-[1-(2-ethylsulfinylethylamino)ethyl]benzene-1,3-diol
SMILESCCS(=O)CCNC(C)c1c(O)cccc1O
InChIInChI=1S/C12H19NO3S/c1-3-17(16)8-7-13-9(2)12-10(14)5-4-6-11(12)15/h4-6,9,13-15H,3,7-8H2,1-2H3
InChIKeyGNKTZBDBECCZOG-UHFFFAOYSA-N
XLogP1.52
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

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CID 204660
2-(2-Ethyl-1,3-thiazolidin-2-yl)phenol
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2-[(2-Hydroxyphenyl)methylamino]ethanesulfonic acid
CID 82682180
N-[(1S)-1-(2-hydroxyphenyl)ethyl]-N-methylpropane-1-sulfonamide
CID 93466056
Dioxyphenylathylmethylamin
CID 16773773
2-(3,4-Dihydroxy)-phenylethylamine
CID 129710894
2-(2-hydroxybenzylammonio)-ethanesulfonate, C9 H13 N O4 S
CID 139207059
2-[1-[(1,1-Dioxothiolan-3-yl)methylamino]ethyl]-5-fluorophenol
CID 55147646
2-[1-(4-Fluoro-2-hydroxyphenyl)ethylamino]ethanesulfonamide
CID 63064431
2-[1-[(1,1-Dioxothian-4-yl)amino]ethyl]-5-fluorophenol
CID 63064610
5-Fluoro-2-[1-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethyl]phenol
CID 63065145
2-[1-[(1,1-Dioxothiolan-3-yl)amino]ethyl]-5-fluorophenol
CID 63065820

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethylsulfinylethylamino)ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-(2-ethylsulfinylethylamino)ethyl]benzene-1,3-diol (CID 107711285) is 2-[1-(2-ethylsulfinylethylamino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-(2-ethylsulfinylethylamino)ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-(2-ethylsulfinylethylamino)ethyl]benzene-1,3-diol is CCS(=O)CCNC(C)c1c(O)cccc1O.
What is the InChIKey of 2-[1-(2-ethylsulfinylethylamino)ethyl]benzene-1,3-diol?
The InChIKey is GNKTZBDBECCZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-3-17(16)8-7-13-9(2)12-10(14)5-4-6-11(12)15/h4-6,9,13-15H,3,7-8H2,1-2H3.
What are the key properties of 2-[1-(2-ethylsulfinylethylamino)ethyl]benzene-1,3-diol?
2-[1-(2-ethylsulfinylethylamino)ethyl]benzene-1,3-diol has a molecular weight of 257.35 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethylsulfinylethylamino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107711285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).